1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone
PubChem CID: 617627
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| Compound Synonyms | 65236-63-7, 1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone, 1-(4-Methoxy-9h-pyrido[3,4-b]indol-1-yl)-ethanone, 1-Acetyl-4-methoxy(9H)pyrido[3,4-b]indole, CHEMBL3400670, SCHEMBL15727068, XUJDMPJVPVPDFB-UHFFFAOYSA-, DTXSID60347069, XUJDMPJVPVPDFB-UHFFFAOYSA-N, DB-345320, 1-Acetyl-4-methoxy-9H-pyrido[3,4-b]indole, 1-(4-Methoxy-9H-beta-carbolin-1-yl)ethan-1-one, 1-(4-Methoxy-9H-beta-carbolin-1-yl)ethanone #, InChI=1/C14H12N2O2/c1-8(17)13-14-12(11(18-2)7-15-13)9-5-3-4-6-10(9)16-14/h3-7,16H,1-2H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COccnccc6cccccc6[nH]9)))))))))C=O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Inchi Key | XUJDMPJVPVPDFB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-acetyl-4-methoxy-beta-carboline |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC, c[nH]c, cnc |
| Compound Name | 1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone |
| Exact Mass | 240.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H12N2O2/c1-8(17)13-14-12(11(18-2)7-15-13)9-5-3-4-6-10(9)16-14/h3-7,16H,1-2H3 |
| Smiles | CC(=O)C1=NC=C(C2=C1NC3=CC=CC=C32)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279